1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-fluorophenoxy)ethan-1-one

• ChemBase编号: 744670
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)COc1ccc(F)cc1)CC2
• Canonical SMILES: Fc1ccc(cc1)OCC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H23FN2O3/c22-14-5-7-15(8-6-14)27-13-18(25)24-11-9-21(10-12-24)17-4-2-1-3-16(17)19(23)20(21)26/h1-8,19-20,26H,9-13,23H2/t19-,20+/m1/s1
• InChIKey: CFRLEYSIGWKHDB-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-fluorophenoxy)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(4-fluorophenoxy)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(4-fluorophenoxy)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.927642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4906124
• LogD (pH = 7.4): -0.25894552
• Log P: 1.4409121
• 摩尔折射率: 99.318 cm^3
• 极化性: 38.731186 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.86
• LOG S: -3.49
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3